Evaluation of molecular integrals in a mixed Gaussian and plane-wave basis by Rys quadrature

DOI10.1006/JCPH.1998.5976MaRDI QIDQ1286972zbMATH OpenOpenAlexFDO

Authors Petr Čársky, Martin Polášek

Publication date 29 April 1999

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1006/jcph.1998.5976

zbMATH Keywords

two-electron integralsmolecular integralsGaussian basisplane-wave basisRys polynomialsRys quadrature

Mathematics Subject Classification ID

Computation of special functions and constants, construction of tables (65D20) Numerical quadrature and cubature formulas (65D32) Molecular physics (81V55)

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Cites work

• Incomplete gamma \(F_m(x)\) functions for real negative and complex arguments
• Numerical integration using Rys polynomials

Cited in

(7)

• Truncated Hermite polynomials
• A program to generate a basis set adaptive radial quadrature grid for density functional theory
• The linear combination of vibrational wave functions (LCVW) method in a Morse-Gaussian double well molecular potential
• An efficient computation of parameters in the Rys quadrature formula
• Efficient evaluation of the matrix elements of the Coulomb potential between plane waves and Gaussians
• On the computation of high order Rys quadrature weights and nodes
• Incomplete gamma \(F_m(x)\) functions for real negative and complex arguments

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